REMARK Name = BDB029268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 1.604 -1.059 0.00 0.00 +0.252 C ATOM 2 C LIG 1 -0.554 2.956 -0.379 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.518 2.635 0.648 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.256 1.470 -0.007 0.00 0.00 +0.185 C ATOM 5 O LIG 1 0.244 0.691 -0.670 0.00 0.00 -0.345 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -4.497 -0.313 1.486 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -3.833 0.087 0.315 0.00 0.00 +0.070 A ATOM 8 C LIG 1 -4.107 0.047 -1.089 0.00 0.00 +0.085 A ATOM 9 C LIG 1 -3.009 0.615 -1.721 0.00 0.00 +0.103 A ATOM 10 N LIG 1 -2.091 0.987 -0.765 0.00 0.00 -0.303 N ATOM 11 C LIG 1 -2.581 0.669 0.477 0.00 0.00 +0.148 A ATOM 12 N LIG 1 -1.955 0.887 1.646 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -2.682 0.457 2.690 0.00 0.00 +0.225 A ATOM 14 N LIG 1 -3.898 -0.116 2.675 0.00 0.00 -0.220 NA BRANCH 8 15 ATOM 15 C LIG 1 -5.329 -0.513 -1.727 0.00 0.00 +0.420 C ATOM 16 F LIG 1 -5.498 -0.055 -2.995 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.294 -1.866 -1.799 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -6.459 -0.180 -1.045 0.00 0.00 -0.166 F ENDBRANCH 8 15 BRANCH 6 19 ATOM 19 N LIG 1 -5.753 -0.899 1.506 0.00 0.00 -0.343 N ATOM 20 H LIG 1 -6.392 -0.599 0.778 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 -6.134 -0.890 2.447 0.00 0.00 +0.144 HD ENDBRANCH 6 19 ENDBRANCH 1 10 BRANCH 2 22 ATOM 22 O LIG 1 -0.031 3.906 -1.327 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 0.555 4.488 -0.796 0.00 0.00 +0.210 HD ENDBRANCH 2 22 BRANCH 3 24 ATOM 24 O LIG 1 1.358 3.766 0.887 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 2.084 3.430 1.456 0.00 0.00 +0.210 HD ENDBRANCH 3 24 BRANCH 4 26 ATOM 26 C LIG 1 2.033 0.636 1.025 0.00 0.00 +0.176 C BRANCH 26 27 ATOM 27 C LIG 1 2.934 -0.399 0.378 0.00 0.00 -0.016 A ATOM 28 C LIG 1 2.540 -1.747 0.349 0.00 0.00 +0.010 A ATOM 29 C LIG 1 3.388 -2.649 -0.252 0.00 0.00 -0.044 A ATOM 30 C LIG 1 3.571 -4.096 -0.603 0.00 0.00 +0.040 C ATOM 31 C LIG 1 4.929 -3.663 -1.248 0.00 0.00 +0.040 C ATOM 32 C LIG 1 4.579 -2.269 -0.818 0.00 0.00 -0.044 A ATOM 33 C LIG 1 5.001 -0.963 -0.822 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.165 -0.019 -0.217 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 O LIG 1 2.821 1.501 1.859 0.00 0.00 -0.385 OA ATOM 36 H LIG 1 3.489 0.930 2.285 0.00 0.00 +0.210 HD ENDBRANCH 26 35 ENDBRANCH 4 26 TORSDOF 8